disodium 3-hydroxy-4-[2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate

• ChemBase编号: 111036
• 分子式: C19H16N2Na2O7S2
• 平均质量: 494.44908
• 单一同位素质量: 494.01943142
• SMILES: [Na+].[Na+].Cc1cc(C)c(C)cc1/N=N/c1c(O)c(cc2c1ccc(c2)S(=O)(=O)[O-])S(=O)(=O)[O-]
• Canonical SMILES: Cc1cc(C)c(cc1/N=N/c1c2ccc(cc2cc(c1O)S(=O)(=O)[O-])S(=O)(=O)[O-])C.[Na+].[Na+]
• InChI: InChI=1S/C19H18N2O7S2.2Na/c1-10-6-12(3)16(7-11(10)2)20-21-18-15-5-4-14(29(23,24)25)8-13(15)9-17(19(18)22)30(26,27)28;;/h4-9,22H,1-3H3,(H,23,24,25)(H,26,27,28);;/q;2*+1/p-2
• InChIKey: SWPPXVFKWWEYSV-UHFFFAOYSA-L

名称和登记号

名称

• IUPAC标准名: disodium 3-hydroxy-4-[2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• IUPAC传统名: disodium 3-hydroxy-4-[2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate; dipotassium 3-hydroxy-4-[2-(2,4,5-trimethylphenyl)diazen-1-yl]naphthalene-2,7-disulfonate
• 别名: 3-羟基-4-[(2,4,5-三甲苯基)偶氮]-2,7-萘二磺酸二钠; 丽春红 3R; Disodium 3-hydroxy-4-[(2,4,5-trimethylphenyl)azo]-2,7-naphthalenedisulfonate; Ponceau 3R; PONCEAU 3R

登记号

• CAS号: 3564-09-8
• EC号: 222-638-0
• MDL号: MFCD00036432
• Beilstein号: 4121347
• PubChem SID: 162103041
• PubChem CID: 5359885
• Color Index Number: 16155

理论计算性质

• Acid pKa: -2.9333882
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.8643192
• LogD (pH = 7.4): 0.8625442
• Log P: 1.7300545
• 摩尔折射率: 112.9333 cm^3
• 极化性: 44.016796 Å^3
• 极化表面积: 159.35 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• RTECS编号: QJ6650000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38-40
• 安全公开号: 26-36
• GHS危险品标识: GHS07; GHS08
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335-H351
• GHS警示性声明: P261-P281-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥98.0% (HPLC)
• 级别: analytical standard
• Empirical Formula (Hill Notation): C19H16N2Na2O7S2

详细说明

MP Biomedicals - 05217522

MP Biomedicals Rare Chemical collection